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Time-dependent framework for energy and charge currents in nanoscale systems
Chemical Physics ( IF 2.3 ) Pub Date : 2018-01-31 , DOI: 10.1016/j.chemphys.2018.01.011 Thomas Lehmann , Alexander Croy , Rafael Gutiérrez , Gianaurelio Cuniberti
中文翻译:
纳米系统中能量和充电电流的时间相关框架
更新日期:2018-06-03
Chemical Physics ( IF 2.3 ) Pub Date : 2018-01-31 , DOI: 10.1016/j.chemphys.2018.01.011 Thomas Lehmann , Alexander Croy , Rafael Gutiérrez , Gianaurelio Cuniberti
The calculation of time-dependent charge and energy currents in nanoscale systems is a challenging task. Nevertheless it is crucial for gaining a deep understanding of the relevant processes at the nanoscale. We extend the auxiliary-mode approach for time-dependent charge transport to allow for the calculation of energy currents for arbitrary time dependencies. We apply the approach to two illustrative examples, a single-level system and a benzene ring, demonstrating its usefulness for a wide range of problems beyond simple toy models, such as molecular devices.
中文翻译:
纳米系统中能量和充电电流的时间相关框架
纳米系统中与时间有关的电荷和能量电流的计算是一项艰巨的任务。然而,对于深入了解纳米级的相关过程至关重要。我们将辅助模式方法扩展为用于时间相关的电荷传输,以允许针对任意时间相关性来计算能量电流。我们将这种方法应用于两个示例性例子,一个单级系统和一个苯环,证明了其在简单玩具模型(例如分子装置)之外的广泛问题中的有用性。